CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI340824 (108725)

Formula CH₅O₄P

MW 112.02

InChIKey CAAULPUQFIIOTL-IBIRENAJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP -0.2745

PSA 76.57

MR 18.9931

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.61149

PM7_Total_Energy_ev -1550.03108

PM7_Electronic_Energy_ev -4799.38702

PM7_Dipole_Debye 2.15591

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.182

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 121.85

PM7_COSMO_Volue_cubic_ang 108.27

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 10.182

PM7_Energy_Gap_ev 9.92

PM7_Global_Hardness_ev 4.96

PM7_Global_Softness_ev 0.20161290322580644

PM7_Chemical_Potential_ev -5.222

PM7_Electronigativity_ev 5.222

PM7_Back_Donation_Energy_ev -1.24

PM7_Electrophilicity_ev 2.748919758064516

OPENEYE_Name methyl dihydrogen phosphate

SMILES COP(=O)(O)O

Canonical_SMILES COP(=O)(O)O

InChI 1/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)/f/h2-3H

InChI_3D 1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5,6/E:(2,3,4)/F:1,3,4,2,5,6/E:(2,3)/rA:11nCOOOOPHHHHH/rB:;;;s1;d2s3s4s5;s1;s1;s1;s3;s4;/rC:;0,3,0;1,2,0;-1,2,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;1.25,2.433,0;-1.25,1.567,0;

Duplicates ChEBI340824

mol2_Path /CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000340750-0000340999/ChEBI340824.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000340750-0000340999/ChEBI340824.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000340750-0000340999/ChEBI340824.sdf

Formula	CH₅O₄P
MW	112.02
InChIKey	CAAULPUQFIIOTL-IBIRENAJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	-0.2745
PSA	76.57
MR	18.9931
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.61149
PM7_Total_Energy_ev	-1550.03108
PM7_Electronic_Energy_ev	-4799.38702
PM7_Dipole_Debye	2.15591
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.182
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	121.85
PM7_COSMO_Volue_cubic_ang	108.27
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	10.182
PM7_Energy_Gap_ev	9.92
PM7_Global_Hardness_ev	4.96
PM7_Global_Softness_ev	0.20161290322580644
PM7_Chemical_Potential_ev	-5.222
PM7_Electronigativity_ev	5.222
PM7_Back_Donation_Energy_ev	-1.24
PM7_Electrophilicity_ev	2.748919758064516
OPENEYE_Name	methyl dihydrogen phosphate
SMILES	COP(=O)(O)O
Canonical_SMILES	COP(=O)(O)O
InChI	1/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)/f/h2-3H
InChI_3D	1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(2,3,4)/F:1,3,4,2,5,6/E:(2,3)/rA:11nCOOOOPHHHHH/rB:;;;s1;d2s3s4s5;s1;s1;s1;s3;s4;/rC:;0,3,0;1,2,0;-1,2,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;1.25,2.433,0;-1.25,1.567,0;
Duplicates	ChEBI340824
mol2_Path	/CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000340750-0000340999/ChEBI340824.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000340750-0000340999/ChEBI340824.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000340750-0000340999/ChEBI340824.sdf